Information card for entry 1570084

Structure parameters

• Formula: C16 H21 N O3 S
• Calculated formula: C16 H21 N O3 S
• SMILES: S(=O)(Nc1ccccc1)C12CCC(C(=O)OC)(CC1)CC2
• Title of publication: Kinetically-driven reactivity of sulfinylamines enables direct conversion of carboxylic acids to sulfinamides.
• Authors of publication: Dang, Hang T.; Porey, Arka; Nand, Sachchida; Trevino, Ramon; Manning-Lorino, Patrick; Hughes, William B.; Fremin, Seth O.; Thompson, William T.; Dhakal, Shree Krishna; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 13384 - 13391
• a: 5.8837 ± 0.0001 Å
• b: 9.301 ± 0.0001 Å
• c: 14.8817 ± 0.0002 Å
• α: 72.84 ± 0.001°
• β: 81.889 ± 0.001°
• γ: 75.062 ± 0.001°
• Cell volume: 749.973 ± 0.019 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No